tert-butyl 2-[3-(4-hydroxyphenyl)prop-2-ynoylamino]acetate

C15H17NO4 — CID 139381129

IUPACtert-butyl 2-[3-(4-hydroxyphenyl)prop-2-ynoylamino]acetate
SMILESCC(C)(C)OC(=O)CNC(=O)C#Cc1ccc(O)cc1
InChIInChI=1S/C15H17NO4/c1-15(2,3)20-14(19)10-16-13(18)9-6-11-4-7-12(17)8-5-11/h4-5,7-8,17H,10H2,1-3H3,(H,16,18)
InChIKeyNVAQQUXZLIQCBX-UHFFFAOYSA-N
MW275.30 g/mol
LogP1.20
Rot. Bonds2

About tert-butyl 2-[3-(4-hydroxyphenyl)prop-2-ynoylamino]acetate

tert-butyl 2-[3-(4-hydroxyphenyl)prop-2-ynoylamino]acetate (PubChem CID 139381129) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is tert-butyl 2-[3-(4-hydroxyphenyl)prop-2-ynoylamino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[3-(4-hydroxyphenyl)prop-2-ynoylamino]acetate
PubChem CID139381129
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Nametert-butyl 2-[3-(4-hydroxyphenyl)prop-2-ynoylamino]acetate
SMILESCC(C)(C)OC(=O)CNC(=O)C#Cc1ccc(O)cc1
InChIInChI=1S/C15H17NO4/c1-15(2,3)20-14(19)10-16-13(18)9-6-11-4-7-12(17)8-5-11/h4-5,7-8,17H,10H2,1-3H3,(H,16,18)
InChIKeyNVAQQUXZLIQCBX-UHFFFAOYSA-N
XLogP1.20
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(3-phenylprop-2-ynoylamino)acetate
CID 17144567
methyl 4-(4-hydroxyphenyl)but-3-ynoate
CID 170468889
tert-butyl 2-[(2-hydroxyphenyl)methylamino]acetate
CID 78994150
tert-butyl 2-(3-hydroxyanilino)acetate
CID 68777039
tert-butyl 2-[(2-aminoacetyl)amino]acetate
CID 15403805
tert-butyl 3-(2-ethyl-6-hydroxyphenyl)-3-oxopropanoate
CID 10730324
tert-butyl N-[3-[(4-hydroxybenzoyl)amino]propyl]carbamate
CID 118973665
N-(4-hydroxyphenyl)-3-[4-(methylamino)phenyl]prop-2-ynamide
CID 167182449
tert-butyl 2-[[(2R)-2-amino-2-phenylacetyl]amino]acetate
CID 67006160
tert-butyl 2-(2-hydroxypropanoylamino)acetate
CID 169085959
tert-butyl N-amino-N-[(4-hydroxyphenyl)methyl]carbamate
CID 151301292
tert-butyl 3-(4-chlorophenyl)prop-2-ynoate
CID 102407718

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-(4-hydroxyphenyl)prop-2-ynoylamino]acetate?
The IUPAC name of tert-butyl 2-[3-(4-hydroxyphenyl)prop-2-ynoylamino]acetate (CID 139381129) is tert-butyl 2-[3-(4-hydroxyphenyl)prop-2-ynoylamino]acetate.
What is the SMILES notation for tert-butyl 2-[3-(4-hydroxyphenyl)prop-2-ynoylamino]acetate?
The canonical SMILES for tert-butyl 2-[3-(4-hydroxyphenyl)prop-2-ynoylamino]acetate is CC(C)(C)OC(=O)CNC(=O)C#Cc1ccc(O)cc1.
What is the InChIKey of tert-butyl 2-[3-(4-hydroxyphenyl)prop-2-ynoylamino]acetate?
The InChIKey is NVAQQUXZLIQCBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4/c1-15(2,3)20-14(19)10-16-13(18)9-6-11-4-7-12(17)8-5-11/h4-5,7-8,17H,10H2,1-3H3,(H,16,18).
What are the key properties of tert-butyl 2-[3-(4-hydroxyphenyl)prop-2-ynoylamino]acetate?
tert-butyl 2-[3-(4-hydroxyphenyl)prop-2-ynoylamino]acetate has a molecular weight of 275.30 g/mol, XLogP of 1.20, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-(4-hydroxyphenyl)prop-2-ynoylamino]acetate is sourced from PubChem (CID 139381129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).